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RE Suyong  李 秀栄

ORCIDConnect your ORCID iD *help
Researcher Number 50390670
Other IDs
Affiliation (Current) 2025: 国立研究開発法人医薬基盤・健康・栄養研究所, 医薬基盤研究所 AI健康・医薬研究センター, プロジェクトリーダー
Affiliation (based on the past Project Information) *help 2024: 国立研究開発法人医薬基盤・健康・栄養研究所, 医薬基盤研究所 AI健康・医薬研究センター, プロジェクトリーダー
2021 – 2024: 国立研究開発法人医薬基盤・健康・栄養研究所, 医薬基盤研究所 AI健康・医薬研究センター, 主任研究員
2020 – 2023: 国立研究開発法人医薬基盤・健康・栄養研究所, 医薬基盤研究所 創薬デザイン研究センター, プロジェクト研究員
2018 – 2019: 国立研究開発法人理化学研究所, 生命機能科学研究センター, 上級研究員
2016 – 2017: 国立研究開発法人理化学研究所, 生命システム研究センター, 上級研究員 … More
2015: 国立研究開発法人理化学研究所, 杉田理論分子科学研究室, 研究員
2013 – 2014: 独立行政法人理化学研究所, 杉田理論分子科学研究室, 研究員
2013: 理化学研究所, 杉田理論分子科学研究室, 研究員 Less
Review Section/Research Field
Principal Investigator
Basic Section 62010:Life, health and medical informatics-related / Life / Health / Medical informatics
Except Principal Investigator
Basic Section 62010:Life, health and medical informatics-related / Life / Health / Medical informatics / Physical pharmacy
Keywords
Principal Investigator
立体構造予測 / レプリカ交換法 / 分子動力学計算 / 拡張アンサンブル法 / 分子動力学シミュレーション / N型糖鎖 / NMR / 構造―機能相関 / 糖鎖クラスター / 細胞表面糖鎖 … More / 分子シミュレーション / 分子認識 / ウィルス / ラッサウィルス / ラッサ熱 / エピトープ / 糖鎖クラスタ / メタダイナミクス法 / メタダイナミクス / 立体構造アンサンブル / 糖鎖 / 衝突断面積 / イオンモビリティー質量スペクトル … More
Except Principal Investigator
レクチン / 糖鎖 / タンパク質構造ダイナミクス / 構造インフォマティクス / 機械学習 / デザイン / アプタマー / 人工核酸 / SELEX / 分子動力学計算 / ドッキング / 人工核酸アプタマー / CMAP補正 / レプリカ交換分子動力学法 / 低親和性複合体構造予測 / タンパク質ーリガンド認識 / レクチンOS9 / 分子認識 / 自由エネルギー計算 / 糖鎖複合体 / 分子シミュレーション / DCIR2 / CLEC-2 / GnT-III / バイセクトGlcNAc / N型糖鎖 / PIM / ZG16p / DCIR / PHA-E / Calsepa / 大量発現 / 気相電気泳動法 / βグルカン / Dectin-1 / 立体構造 / 分子動力学 / X線結晶構造解析 / 相互作用 / 分枝構造 / NMR / ダイナミクス Less
  • Research Projects

    (8 results)
  • Research Products

    (86 results)
  • Co-Researchers

    (15 People)
  •  細胞表面糖鎖クラスターの構造―機能相関と予測基盤の開発Principal Investigator

    • Principal Investigator
      李 秀栄
    • Project Period (FY)
      2024 – 2026
    • Research Category
      Grant-in-Aid for Scientific Research (B)
    • Review Section
      Basic Section 62010:Life, health and medical informatics-related
    • Research Institution
      National Institutes of Biomedical Innovation, Health and Nutrition
  •  Extracting information about protein dynamics by learning the local environments of static structures

    • Principal Investigator
      水口 賢司
    • Project Period (FY)
      2022 – 2024
    • Research Category
      Grant-in-Aid for Scientific Research (B)
    • Review Section
      Basic Section 62010:Life, health and medical informatics-related
    • Research Institution
      Osaka University
  •  Development of a new design method for artificial nucleic acids

    • Principal Investigator
      Nagao Chioko
    • Project Period (FY)
      2021 – 2023
    • Research Category
      Grant-in-Aid for Scientific Research (C)
    • Review Section
      Basic Section 62010:Life, health and medical informatics-related
    • Research Institution
      Osaka University
  •  3D Structure prediction of glycan clusters and its application for vaccine designPrincipal Investigator

    • Principal Investigator
      Re Suyong
    • Project Period (FY)
      2019 – 2021
    • Research Category
      Grant-in-Aid for Scientific Research (C)
    • Review Section
      Basic Section 62010:Life, health and medical informatics-related
    • Research Institution
      National Institutes of Biomedical Innovation, Health and Nutrition
      Institute of Physical and Chemical Research
  •  Development and application of a conformational search model to predict three-dimensional structural ensembles of glycansPrincipal Investigator

    • Principal Investigator
      Re Suyong
    • Project Period (FY)
      2016 – 2018
    • Research Category
      Grant-in-Aid for Scientific Research (C)
    • Research Field
      Life / Health / Medical informatics
    • Research Institution
      Institute of Physical and Chemical Research
  •  Modeling and database development for complex glycansPrincipal Investigator

    • Principal Investigator
      Re Suyong
    • Project Period (FY)
      2013 – 2015
    • Research Category
      Grant-in-Aid for Scientific Research (C)
    • Research Field
      Life / Health / Medical informatics
    • Research Institution
      Institute of Physical and Chemical Research
  •  Structural analysis of asymmetrically branched glycans

    • Principal Investigator
      Yamaguchi Yoshiki
    • Project Period (FY)
      2013 – 2016
    • Research Category
      Grant-in-Aid for Scientific Research (C)
    • Research Field
      Physical pharmacy
    • Research Institution
      Institute of Physical and Chemical Research
  •  Prediction of Protein-Glycan Structure Complex with Low Binding Affinity

    • Principal Investigator
      SUGITA Yuji
    • Project Period (FY)
      2013
    • Research Category
      Grant-in-Aid for Challenging Exploratory Research
    • Research Field
      Life / Health / Medical informatics
    • Research Institution
      Institute of Physical and Chemical Research

All 2024 2023 2022 2021 2020 2019 2018 2017 2016 2015 2014 2013 Other

All Journal Article Presentation Book

  • [Book] Biomolecular Simulations: Methods and Protocols2019

    • Author(s)
      Yuji Sugita, Motoshi Kamiya, Hiraku Oshima, Suyong Re
    • Publisher
      Springer
    • Data Source
      KAKENHI-PROJECT-16K00415
  • [Journal Article] Impact of Hydrogen Bonding on P-Glycoprotein Efflux Transport as Revealed by Evaluation of a De Novo Prediction Model2023

    • Author(s)
      Gou Yulong、Re Suyong、Mizuguchi Kenji、Nagao Chioko
    • Journal Title

      ACS Medicinal Chemistry Letters

      Volume: 15 Issue: 1 Pages: 54-59

    • DOI

      10.1021/acsmedchemlett.3c00376

    • Peer Reviewed / Open Access
    • Data Source
      KAKENHI-PROJECT-21K12125
  • [Journal Article] Practical Protocols for Efficient Sampling of Kinase-Inhibitor Binding Pathways Using Two-Dimensional Replica-Exchange Molecular Dynamics2022

    • Author(s)
      Shinobu Ai、Re Suyong、Sugita Yuji
    • Journal Title

      Frontiers in Molecular Biosciences

      Volume: 9 Pages: 878830-878830

    • DOI

      10.3389/fmolb.2022.878830

    • Peer Reviewed / Open Access
    • Data Source
      KAKENHI-PROJECT-19K12229, KAKENHI-PLANNED-21H05249, KAKENHI-PROJECT-19H05645
  • [Journal Article] Weight average approaches for predicting dynamical properties of biomolecules2022

    • Author(s)
      Yagi Kiyoshi、Re Suyong、Mori Takaharu、Sugita Yuji
    • Journal Title

      Current Opinion in Structural Biology

      Volume: 72 Pages: 88-94

    • DOI

      10.1016/j.sbi.2021.08.008

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-19K06532, KAKENHI-PROJECT-19K12229, KAKENHI-PLANNED-21H05157, KAKENHI-PROJECT-20H02701, KAKENHI-PROJECT-19H05645
  • [Journal Article] Structural dynamics of the N‐terminal SH2 domain of PI3K in its free and CD28‐bound states2022

    • Author(s)
      Hosoe Yuhi、Miyanoiri Yohei、Re Suyong、Ochi Saki、Asahina Yuya、Kawakami Toru、Kuroda Masataka、Mizuguchi Kenji、Oda Masayuki
    • Journal Title

      The FEBS Journal

      Volume: 290 Issue: 9 Pages: 2366-2378

    • DOI

      10.1111/febs.16666

    • Peer Reviewed / Open Access
    • Data Source
      KAKENHI-PROJECT-23K24942
  • [Journal Article] The inherent flexibility of receptor binding domains in SARS-CoV-2 spike protein2022

    • Author(s)
      Dokainish Hisham M、Re Suyong、Mori Takaharu、Kobayashi Chigusa、Jung Jaewoon、Sugita Yuji
    • Journal Title

      eLife

      Volume: 11

    • DOI

      10.7554/elife.75720

    • Peer Reviewed / Open Access / Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-19K06532, KAKENHI-PROJECT-19K12229, KAKENHI-PROJECT-20K15737, KAKENHI-PLANNED-21H05249, KAKENHI-PLANNED-21H05157, KAKENHI-PROJECT-19H05645
  • [Journal Article] Glycan Cluster Shielding and Antibody Epitopes on Lassa Virus Envelop Protein2021

    • Author(s)
      Re Suyong、Mizuguchi Kenji
    • Journal Title

      The Journal of Physical Chemistry B

      Volume: 125 Issue: 8 Pages: 2089-2097

    • DOI

      10.1021/acs.jpcb.0c11516

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-19K12229
  • [Journal Article] Elucidation of interactions regulating conformational stability and dynamics of SARS-CoV-2 S-protein2021

    • Author(s)
      Mori Takaharu、Jung Jaewoon、Kobayashi Chigusa、Dokainish Hisham M.、Re Suyong、Sugita Yuji
    • Journal Title

      Biophysical Journal

      Volume: 120 Issue: 6 Pages: 1060-1071

    • DOI

      10.1016/j.bpj.2021.01.012

    • Peer Reviewed / Open Access
    • Data Source
      KAKENHI-PROJECT-19K06532, KAKENHI-PROJECT-19K12229, KAKENHI-PROJECT-19H05645
  • [Journal Article] Molecular Basis for Two Stereoselective Diels-Alderases that Produce Decalin Skeletons2021

    • Author(s)
      Fujiyama Keisuke、Kato Naoki、Re Suyong、Kinugasa Kiyomi、Watanabe Kohei、Takita Ryo、Nogawa Toshihiko、Hino Tomoya、Osada Hiroyuki、Sugita Yuji、Takahashi Shunji、Nagano Shingo
    • Journal Title

      Angewandte Chemie International Edition

      Volume: 60 Issue: 41 Pages: 22401-22410

    • DOI

      10.1002/anie.202106186

    • Peer Reviewed / Open Access / Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-19K06992, KAKENHI-PROJECT-19K12229, KAKENHI-PROJECT-20K15273, KAKENHI-PLANNED-19H05780, KAKENHI-PUBLICLY-20H05445, KAKENHI-PROJECT-20K05858, KAKENHI-PROJECT-20K05872, KAKENHI-PROJECT-21K19099, KAKENHI-PROJECT-19H05645, KAKENHI-PROJECT-20H00416, KAKENHI-PLANNED-17H06412
  • [Journal Article] CHARMM-GUI Free Energy Calculator for Absolute and Relative Ligand Solvation and Binding Free Energy Simulations2020

    • Author(s)
      Kim Seonghoon、Oshima Hiraku、Zhang Han、Kern Nathan R.、Re Suyong、Lee Jumin、Roux Benoit、Sugita Yuji、Jiang Wei、Im Wonpil
    • Journal Title

      Journal of Chemical Theory and Computation

      Volume: 16 Issue: 11 Pages: 7207-7218

    • DOI

      10.1021/acs.jctc.0c00884

    • Peer Reviewed / Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-19K12229, KAKENHI-PROJECT-19H05645
  • [Journal Article] Prediction of Protein-Ligand Binding Pose and Affinity Using the gREST+FEP Method2020

    • Author(s)
      Oshima Hiraku、Re Suyong、Sugita Yuji
    • Journal Title

      Journal of Chemical Information and Modeling

      Volume: 60 Issue: 11 Pages: 5382-5394

    • DOI

      10.1021/acs.jcim.0c00338

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-19K12229, KAKENHI-PROJECT-19H05645
  • [Journal Article] Molecular Dynamics Simulation of Glycans2020

    • Author(s)
      Re Suyong、Yamaguchi Yoshiki、Sugita Yuji
    • Journal Title

      Trends in Glycoscience and Glycotechnology

      Volume: 32 Issue: 188 Pages: E113-E118

    • DOI

      10.4052/tigg.1616.1E

    • NAID

      130007879866

    • ISSN
      0915-7352, 1883-2113
    • Year and Date
      2020-07-25
    • Language
      English
    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-19K12229, KAKENHI-PROJECT-19H03362, KAKENHI-PROJECT-19H05648
  • [Journal Article] Population shift mechanism for partial agonism of AMPA receptor2019

    • Author(s)
      Oshima H, Re S, Sakakura M, Takahashi H, Sugita Y.
    • Journal Title

      Biophys. J.

      Volume: 116 Issue: 1 Pages: 52-68

    • DOI

      10.1016/j.bpj.2018.11.3122

    • Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-18H04626, KAKENHI-PLANNED-18H05426, KAKENHI-PROJECT-18H02393, KAKENHI-PROJECT-16K00415
  • [Journal Article] Replica-Exchange Umbrella Sampling Combined with Gaussian Accelerated Molecular Dynamics for Free-Energy Calculation of Biomolecules.2019

    • Author(s)
      Oshima, H.; Re, S.; Sugita, Y.
    • Journal Title

      J. Chem. Theory Comput.

      Volume: 15 Issue: 10 Pages: 5199-5208

    • DOI

      10.1021/acs.jctc.9b00761

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-19K12229
  • [Journal Article] De Novo Prediction of Binders and Nonbinders for T4 Lysozyme by GREST Simulations.2019

    • Author(s)
      Niitsu, A.; Re, S.; Oshima, H.; Kamiya, M.; Sugita, Y.
    • Journal Title

      J. Chem. Inf. Model.

      Volume: 59 Issue: 9 Pages: 3879-3888

    • DOI

      10.1021/acs.jcim.9b00416

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-19K12229
  • [Journal Article] Encounter Complexes and Hidden Poses of Kinase-Inhibitor Binding on the Free-Energy Landscape.2019

    • Author(s)
      Re, S.; Oshima, H.; Kasahara, K.; Kamiya, M.; Sugita, Y.
    • Journal Title

      Proc. Natl. Acad. Sci.

      Volume: 116 Issue: 37 Pages: 18404-18409

    • DOI

      10.1073/pnas.1904707116

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-19K12229
  • [Journal Article] Molecular dynamics of glycan2019

    • Author(s)
      Suyong Re, Yoshiki Yamaguchi, Yuji Sugita
    • Journal Title

      Trends in Glycoscience and Glycotechnology

      Volume: 印刷中

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-16K00415
  • [Journal Article] Characterization of Conformational Ensembles of Protonated N-glycans in the Gas-Phase2018

    • Author(s)
      Re Suyong、Watabe Shigehisa、Nishima Wataru、Muneyuki Eiro、Yamaguchi Yoshiki、MacKerell Alexander D.、Sugita Yuji
    • Journal Title

      Scientific Reports

      Volume: 8 Issue: 1 Pages: 1644-1644

    • DOI

      10.1038/s41598-018-20012-0

    • Peer Reviewed / Open Access / Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-16K00415, KAKENHI-PUBLICLY-16H00811, KAKENHI-PROJECT-16H04758
  • [Journal Article] Enhanced Conformational Sampling of N-Glycans in Solution with Replica State Exchange Metadynamics2017

    • Author(s)
      Raimondas Galvelis, Suyong Re, and Yuji Sugita
    • Journal Title

      Journal of Chemical Theory and Computation

      Volume: 13 Issue: 5 Pages: 1934-1942

    • DOI

      10.1021/acs.jctc.7b00079

    • Peer Reviewed / Acknowledgement Compliant
    • Data Source
      KAKENHI-PROJECT-16K00415, KAKENHI-PLANNED-26119006
  • [Journal Article] Dynamics and Interactions of OmpF and LPS: Influence on Pore Accessibility and Ion Permeability.2016

    • Author(s)
      Dhilon S. Patel, Suyong Re, Emilia L. Wu, Yifei Qi, Phillip E. Klebba, Goran Widmalm, Min Sun Yeom, Yuji Sugita and Wonpil Im
    • Journal Title

      Biophysical Journal

      Volume: 110 Issue: 4 Pages: 930-938

    • DOI

      10.1016/j.bpj.2016.01.002

    • Peer Reviewed / Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-25330358
  • [Journal Article] Discovery, primary, and crystal structures and capacitation-related properties of a prostate-derived heparin-binding protein WGA16 from boar sperm2015

    • Author(s)
      Estelle Garenaux, Mayumi Kanagawa, Tomoyuki Tsuchiyama, Kazuki Hori, Takeru Kanazawa, Ami Goshima, Mitsuru Chiba, Hiroshi Yasue, Akemi Ikeda, Yoshiki Yamaguchi, Chihiro Sato, Ken Kitajima
    • Journal Title

      Journal of Biological Chemistry

      Volume: 9 Issue: 9 Pages: 5484-5501

    • DOI

      10.1074/jbc.m114.635268

    • Peer Reviewed / Acknowledgement Compliant / Open Access
    • Data Source
      KAKENHI-PROJECT-25292216, KAKENHI-PROJECT-25460054, KAKENHI-PROJECT-25291072
  • [Journal Article] REIN: Replica-Exchange INterface for Simulating Protein Dynamics and Function2015

    • Author(s)
      Naoyuki Miyashita, Suyong Re, Yuji Sugita
    • Journal Title

      International Journal of Quantum Chemistry

      Volume: 115 Issue: 5 Pages: 325-332

    • DOI

      10.1002/qua.24785

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-25330358, KAKENHI-PROJECT-26330341
  • [Journal Article] CHARMM Force-fields with Modified Polyphosphate Parameters Allow Stable Simulation of the ATP-Bound Structure of Ca2+-ATPase2014

    • Author(s)
      Yasuaki Komuro, Suyong Re, Chigusa Kobayashi, Eiro Muneyuki and Yuji Sugita
    • Journal Title

      Journal of Chemical Theory and Computation

      Volume: 10 Issue: 9 Pages: 4133-4142

    • DOI

      10.1021/ct5004143

    • Peer Reviewed / Acknowledgement Compliant
    • Data Source
      KAKENHI-PROJECT-14J05682, KAKENHI-PROJECT-24570187, KAKENHI-PROJECT-25330358, KAKENHI-PUBLICLY-26103528
  • [Journal Article] Mosaic of water orientation structures at a neutral zwitterion lipid/water interface revealed by molecular dynamics simulations2014

    • Author(s)
      Syong RE, Wataru NISHIMA, Tahei TAHARA and Yuji SUGITA
    • Journal Title

      J. Phys. Chem. Lett.

      Volume: 5 Issue: 24 Pages: 4343-4348

    • DOI

      10.1021/jz502299m

    • Peer Reviewed / Acknowledgement Compliant
    • Data Source
      KAKENHI-PLANNED-25104005, KAKENHI-PROJECT-25330358, KAKENHI-PLANNED-26119006
  • [Journal Article] Joint Seminar between RIKEN and Glycoinformatics Young Scientist Community2014

    • Author(s)
      Suyong Re
    • Journal Title

      Trends in Glycoscience and Glycotechnology

      Volume: 26 Issue: 149 Pages: 71-72

    • DOI

      10.4052/tigg.26.71

    • NAID

      130004841384

    • ISSN
      0915-7352, 1883-2113
    • Language
      Japanese
    • Open Access
    • Data Source
      KAKENHI-PROJECT-25330358
  • [Journal Article] Synthesis of N-glycan units for assessment of substrate structural requirements of N-acetylglucosaminyltransferase III2014

    • Author(s)
      2.Shinya Hanashima, Hiroaki Korekane, Naoyuki Taniguchi, Yoshiki Yamaguchi
    • Journal Title

      Bioorganic and Medicinal Chemistry Letters

      Volume: 24 Issue: 18 Pages: 4533-4537

    • DOI

      10.1016/j.bmcl.2014.07.074

    • Peer Reviewed / Acknowledgement Compliant / Open Access
    • Data Source
      KAKENHI-PROJECT-24710257, KAKENHI-PROJECT-25460054, KAKENHI-PROJECT-26440051
  • [Presentation] Impact of hydrogen bonding on P-glycoprotein efflux transport as revealed by evaluation of a de-novo prediction model.2024

    • Author(s)
      苟 昱龍、李 秀栄、水口 賢司、長尾 知生子
    • Organizer
      日本薬学会第144年会
    • Data Source
      KAKENHI-PROJECT-21K12125
  • [Presentation] Analysis of physicochemical properties responsible for P-gp efflux ratio2022

    • Author(s)
      Y. Gou, C. Nagao, S. Re, K. Mizuguchi
    • Organizer
      2022年日本バイオインフォマティクス学会年会・第11回生命医薬情報学連合大会
    • Data Source
      KAKENHI-PROJECT-21K12125
  • [Presentation] Structure and Dynamics of Glycans on Viral Protein2022

    • Author(s)
      Suyong Re, Kenji Mizuguchi
    • Organizer
      日本化学会第102春季年会
    • Data Source
      KAKENHI-PROJECT-19K12229
  • [Presentation] gREST prediction of substrate bindings to stereoselective enzymes2021

    • Author(s)
      Suyong Re, Naoki Kato, Keisuke Fujiyama, Shingo Nagano, Yuji Sugita
    • Organizer
      CBI学会2021年大会
    • Data Source
      KAKENHI-PROJECT-19K12229
  • [Presentation] Structure and dynamics of glycans on Lassa virus envelop protein2021

    • Author(s)
      Suyong Re, Kenji Mizuguchi
    • Organizer
      第59回日本生物物理学会年会
    • Data Source
      KAKENHI-PROJECT-19K12229
  • [Presentation] GENESISを用いた蛋白質ー化合物結合自由エネルギー計算2021

    • Author(s)
      李 秀栄
    • Organizer
      第420回CBI学会講演会
    • Invited
    • Data Source
      KAKENHI-PROJECT-19K12229
  • [Presentation] 分子動力学ベースのモデリングとインシリコ創薬支援2021

    • Author(s)
      李 秀栄
    • Organizer
      第4回徳島大学統合的がん創薬研究クラスター 合同オンラインミーティング
    • Data Source
      KAKENHI-PROJECT-19K12229
  • [Presentation] 分子動力学シミュレーションソフトウェア「GENESIS」の紹介2021

    • Author(s)
      李秀栄
    • Organizer
      LINC勉強会
    • Data Source
      KAKENHI-PROJECT-19K12229
  • [Presentation] 糖鎖を考慮したエピトープ予測2021

    • Author(s)
      李秀栄, 水口賢司
    • Organizer
      第40回日本糖質学会年会
    • Data Source
      KAKENHI-PROJECT-19K12229
  • [Presentation] Docking simulation using GENESIS and its possible application for glycan systems2020

    • Author(s)
      Suyong Re
    • Organizer
      6th Glyco-lipidologue seminar (RIKEN)
    • Data Source
      KAKENHI-PROJECT-19K12229
  • [Presentation] 分子動力学計算ソフトウェアGENESISの創薬に役立つ機能の紹介(イントロダクション)2020

    • Author(s)
      李 秀栄
    • Organizer
      CBI学会2020年大会
    • Data Source
      KAKENHI-PROJECT-19K12229
  • [Presentation] レプリカ交換法を用いたタンパク質ーリガンド結合計算2019

    • Author(s)
      李秀栄
    • Organizer
      第2回近畿大学先端技術総合研究所高圧力蛋白質研究センターセミナー
    • Invited
    • Data Source
      KAKENHI-PROJECT-16K00415
  • [Presentation] Revealing Drug-Target Binding Pathway using Two-dimensional Replica-Exchange Molecular Dynamics Method2019

    • Author(s)
      Suyong Re, Hiraku Oshima, Kento Kasahara, Motoshi Kamiya, and Yuji Sugita
    • Organizer
      The 1st R-CCS International Symposium
    • Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-16K00415
  • [Presentation] Free energy analysis of ATP competitive inhibitor-protein kinase bindings.2019

    • Author(s)
      李 秀栄, 尾嶋 拓, 杉田 有治
    • Organizer
      第57回日本生物物理学会年会
    • Data Source
      KAKENHI-PROJECT-19K12229
  • [Presentation] Binding free-energy analysis of Src protein inhibitors using 2D-Replica-Exchange Molecular Dynamics (gREST/REUS) simulation2019

    • Author(s)
      李 秀栄, 尾嶋 拓, 杉田 有治
    • Organizer
      第19回日本蛋白質科学会年会
    • Data Source
      KAKENHI-PROJECT-19K12229
  • [Presentation] REMD-based flexible docking2018

    • Author(s)
      Suyong Re, Hiraku Oshima, Motoshi Kamiya, and Yuji Sugita
    • Organizer
      日本化学会第98春季年会
    • Data Source
      KAKENHI-PROJECT-16K00415
  • [Presentation] 分子動力学シミュレーションによる生体分子機能モデリング2018

    • Author(s)
      李秀栄
    • Organizer
      第1回近畿大学生物理工学部HPCシンポジウム
    • Invited
    • Data Source
      KAKENHI-PROJECT-16K00415
  • [Presentation] Extensive molecular dynamics sampling characterizes ligand binding pathway to Src kinase2018

    • Author(s)
      李 秀栄, 尾嶋 拓, 神谷 基司, 杉田 有治
    • Organizer
      第56回日本生物物理学会年会
    • Data Source
      KAKENHI-PROJECT-16K00415
  • [Presentation] 拡張アンサンブル法に基づく細胞膜受容体・リガンド結合の自由エネルギー解析2018

    • Author(s)
      李 秀栄, 尾嶋 拓, 新津 藍, 杉田 有治
    • Organizer
      第5回 「京」を中核とするHPCIシステム利用研究課題成果報告会
    • Data Source
      KAKENHI-PROJECT-16K00415
  • [Presentation] ダイナミックドッキングによる結合親和性予測2018

    • Author(s)
      李秀栄
    • Organizer
      CBI学会2018年大会
    • Invited
    • Data Source
      KAKENHI-PROJECT-16K00415
  • [Presentation] Flexible Docking using Replica-Exchange Molecular Dynamics Simulation2017

    • Author(s)
      李秀栄
    • Organizer
      CBI学会2017年大会
    • Invited
    • Data Source
      KAKENHI-PROJECT-16K00415
  • [Presentation] イオンモビリティー質量分析における衝突断面積の物理化学的な決定因子2017

    • Author(s)
      李 秀栄、渡部 茂久、二島 渉、宗行 英朗、山口 芳樹、 杉田 有治
    • Organizer
      第36回日本糖質学会年会
    • Data Source
      KAKENHI-PROJECT-16K00415
  • [Presentation] レプリカ交換分子動力学法を用いたフレキシブルドッキング2017

    • Author(s)
      李秀栄
    • Organizer
      第3回 ポスト「京」重点課題1ワークショップ
    • Data Source
      KAKENHI-PROJECT-16K00415
  • [Presentation] Incorporation of protein flexibility into ligand binding simulation2017

    • Author(s)
      Suyong Re, Hiraku Oshima, Motoshi Kamiya, and Yuji Sugita
    • Organizer
      第55回日本生物物理学会年会
    • Data Source
      KAKENHI-PROJECT-16K00415
  • [Presentation] グライコフォームを予測する革新的理論化学2016

    • Author(s)
      李秀栄
    • Organizer
      第35回日本糖質学会年会
    • Place of Presentation
      高知市文化プラザ(高知)
    • Year and Date
      2016-09-01
    • Invited
    • Data Source
      KAKENHI-PROJECT-16K00415
  • [Presentation] Modeling flexible biomolecules by MD simulations with enhanced sampling2016

    • Author(s)
      李秀栄、杉田有治
    • Organizer
      RIKEN QBiC Retreat 2016
    • Place of Presentation
      淡路夢舞台国際会議場(淡路)
    • Year and Date
      2016-06-20
    • Data Source
      KAKENHI-PROJECT-16K00415
  • [Presentation] Ion mobility spectrometry separation of isomeric N-glycan structures2016

    • Author(s)
      Yamaguchi Y, Hirose K, Nishima W, Re S, Sugita Y
    • Organizer
      RIKEN-Max Planck Joint Research Center for Systems Chemical Biology 5th Annual Symposium
    • Place of Presentation
      Berlin, Germany
    • Year and Date
      2016-04-18
    • Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-25460054
  • [Presentation] レプリカ交換分子動力学計算による糖鎖イオン移動度質量スペクトルの予測2015

    • Author(s)
      李秀栄、渡部茂久、二島渉、宗行英朗、山口芳樹、杉田有治
    • Organizer
      第1回理化学研究所・産業技術総合研究所共同シンポジウム「ビッグデータとビッグシミュレーションによる生命医科学の未来」
    • Place of Presentation
      産業技術総合研究所(東京都、江東区)
    • Year and Date
      2015-06-29
    • Data Source
      KAKENHI-PROJECT-25330358
  • [Presentation] Quantitative functional analysis of membranes and membrane proteins using molecular dynamics simulation.2015

    • Author(s)
      Suyong Re
    • Organizer
      第2回「京」を中核とするHPCIシステム利用研究課題成果報告会
    • Place of Presentation
      日本科学未来館(東京都、江東区)
    • Year and Date
      2015-10-26
    • Invited
    • Data Source
      KAKENHI-PROJECT-25330358
  • [Presentation] 構造から機能へ:糖鎖科学における計算化学の挑戦2015

    • Author(s)
      李秀栄
    • Organizer
      第88回日本生化学会大会合同大会(BMB2015)
    • Place of Presentation
      神戸ポートアイランド(兵庫県、神戸市)
    • Year and Date
      2015-12-04
    • Invited
    • Data Source
      KAKENHI-PROJECT-25330358
  • [Presentation] Modeling the MAPK/ERK pathway under crowding environment by the combined multi-scale simulations.2015

    • Author(s)
      Suyong Re, Po-Hung Wang, Isseki Yu, and Yuji Sugita
    • Organizer
      Supercomputational Life Science 2015 (SCLS2015)
    • Place of Presentation
      東京大学(東京都、文京区)
    • Year and Date
      2015-10-20
    • Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-25330358
  • [Presentation] 生体外膜ポーリンOmpFの全原子モデリング2015

    • Author(s)
      李秀栄
    • Organizer
      「分子システム研究」第4回春合宿
    • Place of Presentation
      ラフォーレ倶楽部(静岡県、伊東市)
    • Year and Date
      2015-05-15
    • Data Source
      KAKENHI-PROJECT-25330358
  • [Presentation] Hydration structure at ceramide/water interface: A molecular dynamics simulation study.2015

    • Author(s)
      Suyong Re, Wataru Nishima, Tahei Tahara, Yuji Sugita
    • Organizer
      第53回日本生物物理学会年会
    • Place of Presentation
      金沢大学(石川県、金沢市)
    • Year and Date
      2015-09-13
    • Data Source
      KAKENHI-PROJECT-25330358
  • [Presentation] REMD-based prediction of structure and function of glycans」新学術領域「動的秩序と機能2014

    • Author(s)
      李秀栄, 二島渉, 渡部茂久, 杉田有治
    • Organizer
      第2回国際シンポジウム
    • Place of Presentation
      京都
    • Year and Date
      2014-01-12
    • Data Source
      KAKENHI-PROJECT-25540138
  • [Presentation] 計算機を用いた糖鎖立体構造予測~現状と展望2014

    • Author(s)
      李秀栄
    • Organizer
      第3回コンビナトリアル科学研究推進体セミナー「糖鎖の構造と機能のシンポジウム」
    • Place of Presentation
      東京
    • Year and Date
      2014-03-11
    • Data Source
      KAKENHI-PROJECT-25540138
  • [Presentation] REMD-based prediction of structure and function of glycans2014

    • Author(s)
      李秀栄、二島渉、渡部茂久、杉田有治
    • Organizer
      新学術領域「動的秩序と機能」第2回国際シンポジウム
    • Place of Presentation
      キャンパスプラザ京都(京都)
    • Data Source
      KAKENHI-PROJECT-25330358
  • [Presentation] Molecular dynamics simulations of glycans: Prediction of IM-MS spectra2014

    • Author(s)
      李秀栄
    • Organizer
      理研・糖鎖インフォマティクス若手の会合同セミナー
    • Place of Presentation
      理化学研究所(埼玉)
    • Data Source
      KAKENHI-PROJECT-25330358
  • [Presentation] 計算機を用いた糖鎖立体構造予測~現状と展望2014

    • Author(s)
      李秀栄
    • Organizer
      第3回コンビナトリアル科学研究推進体セミナー「糖鎖の構造と機能のシンポジウム」
    • Place of Presentation
      東京工業大学(東京)
    • Data Source
      KAKENHI-PROJECT-25540138
  • [Presentation] 計算機を用いた糖鎖立体構造予測~現状と展望2014

    • Author(s)
      李秀栄
    • Organizer
      第3回コンビナトリアル科学研究推進体セミナー「糖鎖の構造と機能のシンポジウム」
    • Place of Presentation
      東京工業大学(東京)
    • Invited
    • Data Source
      KAKENHI-PROJECT-25330358
  • [Presentation] Molecular dynamics simulations of glycans : Prediction of IM-MS spectra2014

    • Author(s)
      李秀栄
    • Organizer
      理研・糖鎖インフォマティクス若手の会合同セミナー
    • Place of Presentation
      埼玉
    • Year and Date
      2014-02-12
    • Data Source
      KAKENHI-PROJECT-25540138
  • [Presentation] 糖鎖の化学シフト計算と立体構造予測への応用2013

    • Author(s)
      李秀栄, 山口芳樹, 杉田有治
    • Organizer
      第7回分子科学討論会
    • Place of Presentation
      京都
    • Year and Date
      2013-09-27
    • Data Source
      KAKENHI-PROJECT-25540138
  • [Presentation] 糖鎖の化学シフト計算と立体構造予測への応用2013

    • Author(s)
      李秀栄、山口芳樹、杉田有治
    • Organizer
      第7回分子科学討論会
    • Place of Presentation
      京都テルサ(京都)
    • Data Source
      KAKENHI-PROJECT-25330358
  • [Presentation] Revised CHARMM carbohydrate force field for improved description of conformational diversity of N-glycans2013

    • Author(s)
      李秀栄、渡部茂久、二島渉、杉田有治
    • Organizer
      第51回日本生物物理学会年会
    • Place of Presentation
      国立京都国際会館(京都)
    • Data Source
      KAKENHI-PROJECT-25540138
  • [Presentation] 糖鎖の化学シフト計算と立体構造予測への応用2013

    • Author(s)
      李秀栄、山口芳樹、杉田有治
    • Organizer
      第7回分子科学討論会
    • Place of Presentation
      京都テルサ
    • Data Source
      KAKENHI-PROJECT-25540138
  • [Presentation] Revised CHARMM carbohydrate force field for improved description of conformational diversity of N-glycans2013

    • Author(s)
      李秀栄, 渡部茂久, 二島渉, 杉田有治
    • Organizer
      第51回日本生物物理学会年会
    • Place of Presentation
      京都
    • Year and Date
      2013-10-30
    • Data Source
      KAKENHI-PROJECT-25540138
  • [Presentation] Revised CHARMM carbohydrate force field for improved description of conformational diversity of N-glycans2013

    • Author(s)
      李秀栄、渡部茂久、二島渉、杉田有治
    • Organizer
      第51回日本生物物理学会年会
    • Place of Presentation
      国立京都国際会館(京都)
    • Data Source
      KAKENHI-PROJECT-25330358
  • [Presentation] Conformational analysis of PA-glycans by replica-exchange molecular dynamics simulation.2013

    • Author(s)
      渡部茂久、李秀栄、二島渉、宗行英朗、杉田有治
    • Organizer
      3rd International Conference on Molecular Simulation (ICMS2013)
    • Place of Presentation
      神戸国際会議場(神戸)
    • Data Source
      KAKENHI-PROJECT-25330358
  • [Presentation] Prediction of Structure and Dynamics of Glycans from Molecular Dynamics Simulations.2013

    • Author(s)
      李秀栄、二島渉、渡部茂久、杉田有治
    • Organizer
      3rd International Conference on Molecular Simulation (ICMS2013)
    • Place of Presentation
      神戸国際会議場(神戸)
    • Data Source
      KAKENHI-PROJECT-25540138
  • [Presentation] Conformational analysis of PA-glycans by replica-exchange molecular dynamics simulation2013

    • Author(s)
      渡部茂久, 李秀栄, 二島渉, 宗行英朗, 杉田有治
    • Place of Presentation
      神戸
    • Year and Date
      2013-11-18
    • Data Source
      KAKENHI-PROJECT-25540138
  • [Presentation] レプリカ交換分子動力学計算によるPA化糖鎖の立体構造解析2013

    • Author(s)
      渡部茂久、李秀栄、宗行英朗、杉田有治
    • Organizer
      第51回日本生物物理学会年会
    • Place of Presentation
      国立京都国際会館(京都)
    • Data Source
      KAKENHI-PROJECT-25330358
  • [Presentation] Prediction of Structure and Dynamics of Glycans from Molecular Dynamics Simulations.2013

    • Author(s)
      李秀栄、二島渉、渡部茂久、杉田有治
    • Organizer
      3rd International Conference on Molecular Simulation (ICMS2013)
    • Place of Presentation
      神戸国際会議場(神戸)
    • Data Source
      KAKENHI-PROJECT-25330358
  • [Presentation] レプリカ交換分子動力学計算によるPA 化糖鎖の立体構造解析2013

    • Author(s)
      渡部茂久, 李秀栄, 宗行英朗, 杉田有治
    • Organizer
      第51回日本生物物理学会年会
    • Place of Presentation
      京都
    • Year and Date
      2013-10-30
    • Data Source
      KAKENHI-PROJECT-25540138
  • [Presentation] Prediction of Structure and Dynamics of Glycans from Molecular Dynamics Simulations2013

    • Author(s)
      李秀栄, 二島渉, 渡部茂久, 杉田有治
    • Organizer
      3rd International Conference on Molecular Simulation (ICMS2013)
    • Place of Presentation
      神戸
    • Year and Date
      2013-11-20
    • Data Source
      KAKENHI-PROJECT-25540138
  • [Presentation] Confident Identification of Isomeric N-glycan Structures by Combined Ion Mobility Mass Spectrometry and Hydrophilic Interaction Liquid Chromatograph

    • Author(s)
      Y. Yamaguchi, K. Hirose, W. Nishima, S. Re and Y. Sugita
    • Organizer
      American Society for Mass Spectrometry (ASMS)
    • Place of Presentation
      Minneapolis, USA
    • Data Source
      KAKENHI-PROJECT-25460054
  • [Presentation] レプリカ交換分子動力学計算を用いた糖鎖イオンモビリティー質量スペクトルの予測

    • Author(s)
      李秀栄、渡部茂久、二島渉、山口芳樹、杉田有治
    • Organizer
      第33回日本糖質学会年会
    • Place of Presentation
      名古屋大学豊田講堂(名古屋)
    • Year and Date
      2014-08-10 – 2014-08-12
    • Data Source
      KAKENHI-PROJECT-25330358
  • [Presentation] 分子動力学シミュレーションによるN型糖鎖衝突断 面積の計算

    • Author(s)
      李秀栄、渡部茂久、二島渉、宗行英朗、山口芳樹、杉田有治
    • Organizer
      第34回日本糖質学会年会
    • Place of Presentation
      東京大学安田講堂(東京)
    • Year and Date
      2015-07-31 – 2015-08-02
    • Data Source
      KAKENHI-PROJECT-25330358
  • [Presentation] Experimental and theoretical approaches to understand the conformational differences in isomeric

    • Author(s)
      Y. Yamaguchi, K. Matsumoto, K. Hirose, W. Nishima, S. Re, Y. Sugita
    • Organizer
      22nd International Symposium on Glycoconjugates
    • Place of Presentation
      Dalian, China
    • Invited
    • Data Source
      KAKENHI-PROJECT-25460054
  • [Presentation] A mosaic of water orientation structures at a neutral zwitterion lipid/water interface revealed by molecular dynamics simulations.

    • Author(s)
      李秀栄、二島渉、田原太平、杉田有治
    • Organizer
      5th AICS International Symposium
    • Place of Presentation
      理化学研究所計算科学研究機構(神戸)
    • Year and Date
      2014-12-08 – 2014-12-09
    • Data Source
      KAKENHI-PROJECT-25330358
  • [Presentation] 分子動力学計算を用いた生体分子システムの動的構造解析

    • Author(s)
      李秀栄
    • Organizer
      「分子システム研究」第3回春合宿
    • Place of Presentation
      かんぽの宿彦根(滋賀)
    • Year and Date
      2014-04-24 – 2014-04-25
    • Data Source
      KAKENHI-PROJECT-25330358
  • [Presentation] Structure and orientation of hydrating water molecules at phospholipid/water interface revealed by molecular dynamics simulation.

    • Author(s)
      李秀栄、二島渉、田原太平、杉田有治
    • Organizer
      第52回日本生物物理学会年会
    • Place of Presentation
      札幌コンベンションセンター(札幌)
    • Year and Date
      2014-09-25 – 2014-09-27
    • Data Source
      KAKENHI-PROJECT-25330358
  • 1.  YAMAGUCHI Yoshiki (90323451)
    # of Collaborated Projects: 5 results
    # of Collaborated Products: 13 results
  • 2.  SUGITA Yuji (80311190)
    # of Collaborated Projects: 4 results
    # of Collaborated Products: 38 results
  • 3.  HANASHIMA Shinya (50373353)
    # of Collaborated Projects: 1 results
    # of Collaborated Products: 1 results
  • 4.  NAGAE Masamichi (60619873)
    # of Collaborated Projects: 1 results
    # of Collaborated Products: 0 results
  • 5.  Nagao Chioko (10402463)
    # of Collaborated Projects: 1 results
    # of Collaborated Products: 3 results
  • 6.  笠原 勇矢 (10740673)
    # of Collaborated Projects: 1 results
    # of Collaborated Products: 0 results
  • 7.  水口 賢司 (50450896)
    # of Collaborated Projects: 1 results
    # of Collaborated Products: 1 results
  • 8.  織田 昌幸 (20318231)
    # of Collaborated Projects: 1 results
    # of Collaborated Products: 1 results
  • 9.  GALVELIS Raimondas
    # of Collaborated Projects: 1 results
    # of Collaborated Products: 1 results
  • 10.  TAKITA Ryo
    # of Collaborated Projects: 0 results
    # of Collaborated Products: 1 results
  • 11.  北島 健
    # of Collaborated Projects: 0 results
    # of Collaborated Products: 1 results
  • 12.  佐藤 ちひろ
    # of Collaborated Projects: 0 results
    # of Collaborated Products: 1 results
  • 13.  高橋 栄夫
    # of Collaborated Projects: 0 results
    # of Collaborated Products: 1 results
  • 14.  森 貴治
    # of Collaborated Projects: 0 results
    # of Collaborated Products: 3 results
  • 15.  田原 太平
    # of Collaborated Projects: 0 results
    # of Collaborated Products: 1 results

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